PythTB is a Python library for constructing and analyzing tight-binding models, built for modern topological band theory applications. It provides a streamlined path from model specification to physical interpretation, making it useful for both learning electronic structure and conducting research-level studies. With only a few lines of code, you can define lattice models, build tight-binding Hamiltonians, and compute electronic properties.
PythTB provides tools for:
- Band structures and density of states
- Berry phases and Berry curvature
- Chern numbers, Wilson loops, and related invariants
- Quantum geometric tensors and local Chern markers
- Chern-Simons axion angle
- Maximally localized Wannier functions
- Wannier-based tight-binding models generated through Wannier90
Resources
- Documentation: https://pythtb.readthedocs.io/en/latest/
- Contributing: https://pythtb.readthedocs.io/en/latest/development.html
- Tutorials: https://pythtb.readthedocs.io/en/latest/tutorials.html
- Formalism: https://pythtb.readthedocs.io/en/latest/formalism.html
- Source: https://github.com/pythtb/pythtb
- Report Issues: https://github.com/pythtb/pythtb/issues
Installation
PythTB is available through conda-forge (recommended) and PyPI.
# Conda (pythtb >= 1.8.0)
conda install -c conda-forge pythtb
# pip
pip install pythtb
To install from source in editable mode:
git clone https://github.com/pythtb/pythtb.git
cd pythtb
pip install -e .
PythTB ≥ 2.0.0 requires Python ≥ 3.12 and the core dependencies:
- numpy ≥ 2.0
- matplotlib ≥ 3.9
Optional extras can be installed via pip install .[group]:
[plotting]: Plotly for interactive visualization[speedup]: TensorFlow for GPU-accelerated routines[notebooks]: Jupyter support (IPython ≥ 8.17, ipykernel, notebook, jupyter, jupyterlab)[docs]: Sphinx toolchain for documentation[tests]: pytest[dev]: developer tools (pytest, ruff, pre-commit)
For more detailed instructions, see:
Citation
If you use the code in your paper, please cite us
@software{Cole_Python_Tight_Binding_2025,
author = {Cole, Trey and Coh, Sinisa and Vanderbilt, David},
doi = {10.5281/zenodo.12721315},
license = {GPL-3.0-or-later},
month = nov,
title = {{Python Tight Binding (PythTB)}},
url = {https://zenodo.org/records/12721315},
version = {2.0.0},
year = {2025}
}
3 maintainers
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